CAS号:54848-30-5-原纤细薯蓣皂苷 - Protogracillin-科华智慧

1. 主信息

英文名:	Protogracillin
中文名:	原纤细薯蓣皂苷
CAS编号:	54848-30-5
化学分子式：	C₅₁H₈₄O₂₃
化学分子量：	1065.2 g/mol
SMILES：	CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O
来源：	-
结构类型：	甾体皂苷及其苷元类
其它名称或标识：	-

2. 供应商与价格

供应商	包装规格	含量	价格(元)	购买	环境要求	货期	说明
科华智慧	5mg	HPLC≥98%	960	点击购买	2-8℃	现货	-
科华智慧	10mg	HPLC≥98%	1600	点击购买	2-8℃	现货	-

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3. 结构

3.1 二维结构

3.2 三维结构

补充中

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4. 国际命名与标识

4.1 IUPAC Name

(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

4.2 InChl

InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36-,37-,38+,39+,40-,41-,42-,43+,44-,45-,46+,47+,48-,49+,50+,51-/m1/s1

4.3 InChlKey

GMCGZPQYTRHQRU-DKWQWWTLSA-N

4.4 Canonical SMILES

CC1C2C(CC3C2(CCC4C3CC=C5C4(CCC(C5)OC6C(C(C(C(O6)CO)O)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC1(CCC(C)COC9C(C(C(C(O9)CO)O)O)O)O

4.5 lsomeric SMILES

C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O

4.6 SDF文件

                  0  0  0     0  0            999 V3000
M  V30 BEGIN CTAB
M  V30 COUNTS 74 82 0 0 1
M  V30 BEGIN ATOM
M  V30 1 C -0.401494 3.37216 0 0
M  V30 2 C 0.598506 3.37216 0 0
M  V30 3 C 1.18629 2.56315 0 0
M  V30 4 C 2.13735 2.87216 0 0
M  V30 5 C 2.72513 2.06315 0 0
M  V30 6 C 2.13735 1.25413 0 0
M  V30 7 C 1.18629 1.56315 0 0
M  V30 8 C 0.443146 0.894015 0 0
M  V30 9 C 0.651058 -0.0841322 0 0
M  V30 10 C 1.60211 -0.393149 0 0
M  V30 11 C 2.34526 0.275981 0 0
M  V30 12 C 3.29632 -0.0330356 0 0
M  V30 13 C 3.50423 -1.01118 0 0
M  V30 14 C 2.76108 -1.68031 0 0
M  V30 15 C 1.81003 -1.3713 0 0
M  V30 16 C 1.06688 -2.04043 0 0
M  V30 17 C 1.27479 -3.01858 0 0
M  V30 18 C 2.22585 -3.32759 0 0
M  V30 19 C 2.96899 -2.65846 0 0
M  V30 20 O 2.43376 -4.30574 0 0
M  V30 21 C 1.69062 -4.97487 0 0
M  V30 22 C 0.73956 -4.66585 0 0
M  V30 23 C -0.00358491 -5.33498 0 0
M  V30 24 C 0.204327 -6.31313 0 0
M  V30 25 C 1.15538 -6.62215 0 0
M  V30 26 O 1.89853 -5.95302 0 0
M  V30 27 C 1.36329 -7.6003 0 0
M  V30 28 O 0.62015 -8.26943 0 0
M  V30 29 O -0.538818 -6.98226 0 0
M  V30 30 O -0.954641 -5.02597 0 0
M  V30 31 C -1.69779 -5.6951 0 0
M  V30 32 C -2.64884 -5.38608 0 0
M  V30 33 C -3.39199 -6.05521 0 0
M  V30 34 C -3.18408 -7.03336 0 0
M  V30 35 C -2.23302 -7.34238 0 0
M  V30 36 O -1.48987 -6.67325 0 0
M  V30 37 C -2.02511 -8.32052 0 0
M  V30 38 O -2.76825 -8.98965 0 0
M  V30 39 O -3.92722 -7.70249 0 0
M  V30 40 O -4.34304 -5.74619 0 0
M  V30 41 O -2.85675 -4.40793 0 0
M  V30 42 O 0.531648 -3.68771 0 0
M  V30 43 C -0.419408 -3.37869 0 0
M  V30 44 C -0.62732 -2.40054 0 0
M  V30 45 C -1.57838 -2.09152 0 0
M  V30 46 C -2.32152 -2.76065 0 0
M  V30 47 C -2.11361 -3.7388 0 0
M  V30 48 O -1.16255 -4.04782 0 0
M  V30 49 C -2.85675 -4.40793 0 0
M  V30 50 O -3.27258 -2.45164 0 0
M  V30 51 O -1.78629 -1.11338 0 0
M  V30 52 O 0.115825 -1.73141 0 0
M  V30 53 C 0.85897 -1.06228 0 0
M  V30 54 C 0.191769 1.45862 0 0
M  V30 55 O 2.13735 3.87216 0 0
M  V30 56 C 1.18629 4.18118 0 0
M  V30 57 C 0.443146 4.85031 0 0
M  V30 58 C 0.651058 5.82846 0 0
M  V30 59 C -0.0920869 6.49759 0 0
M  V30 60 C -1.04314 6.18857 0 0
M  V30 61 C 0.115825 7.47574 0 0
M  V30 62 O -0.62732 8.14487 0 0
M  V30 63 C -0.419408 9.12301 0 0
M  V30 64 C 0.531648 9.43203 0 0
M  V30 65 C 0.73956 10.4102 0 0
M  V30 66 C -0.00358491 11.0793 0 0
M  V30 67 C -0.954641 10.7703 0 0
M  V30 68 O -1.16255 9.79215 0 0
M  V30 69 C -1.69779 11.4394 0 0
M  V30 70 O -1.48987 12.4176 0 0
M  V30 71 O 0.204327 12.0575 0 0
M  V30 72 O 1.69062 10.7192 0 0
M  V30 73 O 1.27479 8.7629 0 0
M  V30 74 O 1.3942 5.15933 0 0
M  V30 END ATOM
M  V30 BEGIN BOND
M  V30 1 1 1 2
M  V30 2 1 2 56
M  V30 3 1 2 3
M  V30 4 1 3 7
M  V30 5 1 3 4
M  V30 6 1 4 5
M  V30 7 1 4 55
M  V30 8 1 5 6
M  V30 9 1 6 11
M  V30 10 1 6 7
M  V30 11 1 7 8
M  V30 12 1 7 54
M  V30 13 1 8 9
M  V30 14 1 9 10
M  V30 15 1 10 15
M  V30 16 1 10 11
M  V30 17 1 11 12
M  V30 18 1 12 13
M  V30 19 2 13 14
M  V30 20 1 14 19
M  V30 21 1 14 15
M  V30 22 1 15 16
M  V30 23 1 15 53
M  V30 24 1 16 17
M  V30 25 1 17 18
M  V30 26 1 18 19
M  V30 27 1 18 20
M  V30 28 1 20 21
M  V30 29 1 21 26
M  V30 30 1 21 22
M  V30 31 1 22 23
M  V30 32 1 22 42
M  V30 33 1 23 24
M  V30 34 1 23 30
M  V30 35 1 24 25
M  V30 36 1 24 29
M  V30 37 1 25 26
M  V30 38 1 25 27
M  V30 39 1 27 28
M  V30 40 1 30 31
M  V30 41 1 31 36
M  V30 42 1 31 32
M  V30 43 1 32 33
M  V30 44 1 32 41
M  V30 45 1 33 34
M  V30 46 1 33 40
M  V30 47 1 34 35
M  V30 48 1 34 39
M  V30 49 1 35 36
M  V30 50 1 35 37
M  V30 51 1 37 38
M  V30 52 1 42 43
M  V30 53 1 43 48
M  V30 54 1 43 44
M  V30 55 1 44 45
M  V30 56 1 44 52
M  V30 57 1 45 46
M  V30 58 1 45 51
M  V30 59 1 46 47
M  V30 60 1 46 50
M  V30 61 1 47 48
M  V30 62 1 47 49
M  V30 63 1 55 56
M  V30 64 1 56 57
M  V30 65 1 56 74
M  V30 66 1 57 58
M  V30 67 1 58 59
M  V30 68 1 59 60
M  V30 69 1 59 61
M  V30 70 1 61 62
M  V30 71 1 62 63
M  V30 72 1 63 68
M  V30 73 1 63 64
M  V30 74 1 64 65
M  V30 75 1 64 73
M  V30 76 1 65 66
M  V30 77 1 65 72
M  V30 78 1 66 67
M  V30 79 1 66 71
M  V30 80 1 67 68
M  V30 81 1 67 69
M  V30 82 1 69 70
M  V30 END BOND
M  V30 END CTAB
M  END

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5. 波谱数据

5.1 ¹³C核磁共振谱(¹³C NMR)

5.2 ¹H核磁共振谱(¹H NMR)

5.3 质谱(MS)

补充中

5.4 红外光谱(IR)

补充中

5.5 紫外/可见光谱(UV/Vis)

补充中

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6. 相关药材

中文名称

英文名称

拉丁文名称

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7. 相关靶点

基因靶点

靶点位置

参考文献

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8. 相关疾病

疾病名称

疾病类型